N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide

C27H32N6O2S — CID 155380618

IUPACN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
SMILESC=CC(O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)c1
InChIInChI=1S/C27H32N6O2S/c1-6-24(34)30-19-8-7-9-20(15-19)33-22-11-10-18(16-28-17(2)27(3,4)5)14-21(22)31-26(33)32-25(35)23-12-13-29-36-23/h6-15,17,24,28,30,34H,1,16H2,2-5H3,(H,31,32,35)/t17-,24?/m0/s1
InChIKeyNFDRIGGTINJVFH-KEJDIYNNSA-N
MW504.66 g/mol
LogP5.17
Rot. Bonds9

About N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide (PubChem CID 155380618) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
PubChem CID155380618
Molecular FormulaC27H32N6O2S
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
SMILESC=CC(O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)c1
InChIInChI=1S/C27H32N6O2S/c1-6-24(34)30-19-8-7-9-20(15-19)33-22-11-10-18(16-28-17(2)27(3,4)5)14-21(22)31-26(33)32-25(35)23-12-13-29-36-23/h6-15,17,24,28,30,34H,1,16H2,2-5H3,(H,31,32,35)/t17-,24?/m0/s1
InChIKeyNFDRIGGTINJVFH-KEJDIYNNSA-N
XLogP5.17
TPSA104.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide?
The IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide (CID 155380618) is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide?
The canonical SMILES for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide is C=CC(O)Nc1cccc(-n2c(NC(=O)c3ccns3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)c1.
What is the InChIKey of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide?
The InChIKey is NFDRIGGTINJVFH-KEJDIYNNSA-N. The full InChI is InChI=1S/C27H32N6O2S/c1-6-24(34)30-19-8-7-9-20(15-19)33-22-11-10-18(16-28-17(2)27(3,4)5)14-21(22)31-26(33)32-25(35)23-12-13-29-36-23/h6-15,17,24,28,30,34H,1,16H2,2-5H3,(H,31,32,35)/t17-,24?/m0/s1.
What are the key properties of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide?
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 5.17, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 155380618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).